tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate

C12H23N5O2 — CID 123183334

IUPACtert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N)C/C(=N\[H])N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N5O2/c1-12(2,3)19-11(18)17-6-4-16(5-7-17)10(15)8-9(13)14/h15H,4-8H2,1-3H3,(H3,13,14)/b15-10+
InChIKeyLVNIOOMJESVSFX-XNTDXEJSSA-N
MW269.35 g/mol
LogP0.84
Rot. Bonds2

About tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate

tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate (PubChem CID 123183334) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate
PubChem CID123183334
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Nametert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate
SMILES[H]/N=C(\N)C/C(=N\[H])N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N5O2/c1-12(2,3)19-11(18)17-6-4-16(5-7-17)10(15)8-9(13)14/h15H,4-8H2,1-3H3,(H3,13,14)/b15-10+
InChIKeyLVNIOOMJESVSFX-XNTDXEJSSA-N
XLogP0.84
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-tert-butyl 4-(2-amino-2-(hydroxyimino)ethyl)piperazine-1-carboxylate
CID 44116819
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate
CID 51571209
tert-butyl 4-[(3E)-3-amino-3-(hydroxyimino)propyl]piperazine-1-carboxylate
CID 33679618
Tert-butyl 3-imino-5-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563746
Tert-butyl 5-ethyl-3-imino-2-methyl-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563767
Tert-butyl 5-(methylamino)-1,2,3,6-tetrahydropyrazine-1-carboxylate
CID 136762902
(Z)-tert-butyl 4-(3-amino-3-(hydroxyimino)propyl)piperazine-1-carboxylate
CID 44116818
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate
CID 23401061
tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate
CID 27532182
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate;hydrobromide
CID 69132067
Tert-butyl 4-carbonobromidimidoyl-3-iminopiperazine-1-carboxylate
CID 88906244
tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
CID 89336937

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate (CID 123183334) is tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate is [H]/N=C(\N)C/C(=N\[H])N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate?
The InChIKey is LVNIOOMJESVSFX-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-12(2,3)19-11(18)17-6-4-16(5-7-17)10(15)8-9(13)14/h15H,4-8H2,1-3H3,(H3,13,14)/b15-10+.
What are the key properties of tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate?
tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate has a molecular weight of 269.35 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-3-iminopropanimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 123183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).